methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate (CED0191294)

Record Information

Version

1.0

Creation Date

2016-06-03 12:16:06 UTC

Update Date

2026-08-19 08:40:21 UTC

Accession Number

CHEM044460

Identification

Common Name

methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate

Class

Small Molecule

Description

Methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate is an organic compound with the formula C15H10Cl2N2O5 and an average molecular weight of 369.15 g/mol. Methyl 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-nitrobenzoate belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is associated with one recorded source, which is drinking water and water supply, specifically drinking water. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2,5-Dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzene-1-carboximidate	Generator

Chemical Formula

C₁₅H₁₀Cl₂N₂O₅

Average Molecular Mass

369.150 g/mol

Monoisotopic Mass

367.997 g/mol

CAS Registry Number

83929-47-9

IUPAC Name

N-(2,5-dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzene-1-carboximidic acid

Traditional Name

N-(2,5-dichlorophenyl)-4-(methoxycarbonyl)-3-nitrobenzenecarboximidic acid

SMILES

COC(=O)C1=C(C=C(C=C1)C(O)=NC1=C(Cl)C=CC(Cl)=C1)N(=O)=O

InChI Identifier

InChI=1S/C15H10Cl2N2O5/c1-24-15(21)10-4-2-8(6-13(10)19(22)23)14(20)18-12-7-9(16)3-5-11(12)17/h2-7H,1H3,(H,18,20)

InChI Key

BVBSCSYCFCDVEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Nitrobenzoate
Benzoate ester
Nitrobenzene
Benzamide
Benzoic acid or derivatives
Nitroaromatic compound
1,4-dichlorobenzene
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic zwitterion
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organochloride
Hydrocarbon derivative
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00074 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.94	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.31 m³·mol⁻¹	ChemAxon
Polarizability	34.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-312d0ad0fe527494e682	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gi0-0009000000-b884455efba252dc0e18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-1940000000-61ae2f034edbb7545b58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-387a5b4db6c3d64369d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0109000000-a1739a6b220f866d4839	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0902000000-90d29fa5062030443c7c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
4758.0	Log mg/kg	[2700:8500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	6.85073
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	54.728
Click to view 3D structure	Serpin H1	P50454	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	218.756
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	189.329
Click to view 3D structure	Secreted chorismate mutase	P9WIB9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	10.5875
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	95.7545
Click to view 3D structure	Sodium-dependent organic anion transporter	Q3KNW5	Humans	Predicted (SEA)	21.7199
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	118.798
Click to view 3D structure	Intracellular chorismate mutase	P9WIC1	Mycobacterium tuberculosis	Predicted (SEA)	5.2159
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	0.700643
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	117.241
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2905.64
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	684.684
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	186.449
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	386.21
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	386.366
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	550.939
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	354.759
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	159.669
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	144.877
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	348.22
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3523.84
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	16.7376
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	183.724